CHEBI:145097 - 3-O-caffeoyl-2-(2-propyl)-2-hydroxybutanedioic acid

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ChEBI Name 3-O-caffeoyl-2-(2-propyl)-2-hydroxybutanedioic acid
ChEBI ID CHEBI:145097
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C16H18O9
Net Charge 0
Average Mass 354.311
Monoisotopic Mass 354.09508
InChI InChI=1S/C16H18O9/c1-8(2)16(24,15(22)23)13(14(20)21)25-12(19)6-4-9-3-5-10(17)11(18)7-9/h3-8,13,17-18,24H,1-2H3,(H,20,21)(H,22,23)/b6-4+
InChIKey NMEUMTFTGDHBGD-GQCTYLIASA-N
SMILES C1=CC(=C(C=C1/C=C/C(OC(C(C(C)C)(C(=O)O)O)C(O)=O)=O)O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 3-O-caffeoyl-2-(2-propyl)-2-hydroxybutanedioic acid (CHEBI:145097) is a hydroxycinnamic acid (CHEBI:24689)